5283137 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 12 8 37 12 40 16 54 26 60 26 8 9 11 27 10 28 13 29 12 30 31 14 32 33 34 15 35 18 36 16 38 17 39 19 41 42 20 43 21 44 45 22 46 47 23 48 49 24 50 51 25 52 53 26 55 56 57 58 59 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 9 11 27 1 1 8 2 10 7 28 2 1 9 1 7 13 29 1 1 12 1 3 10 34 3 1 16 4 17 15 39 2 1 13 9 35 15 38 16 2 1 14 11 36 18 20 43 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 9.4651 9.4651 11.1972 6.001 2.5369 3.403 8.5991 9.4651 8.5991 10.3312 7.7331 10.3312 7.7331 7.7331 7.7331 6.8671 6.8671 6.8671 6.001 6.001 6.001 5.135 5.135 4.269 5.135 3.403 8.5991 10.0021 8.5991 10.5432 10.9417 7.521 7.1225 10.3312 7.1962 8.27 10.0021 8.27 6.3301 11.7341 7.4776 7.0791 6.8671 5.3905 5.789 6.3996 5.6025 6.6116 6.2131 4.7365 5.5335 4.5244 4.923 5.4641 4.6675 3.8705 5.755 5.135 4.515 2 -0.5 -3.5 -0.5 0.5 -3.5 -5 -2 -2.5 -1 -2 -2.5 -1 -0.5 -3.5 0.5 1 2 -4 2.5 -3.5 3.5 -4 4 -3.5 5 -4 -2.62 -2.81 -0.38 -2.5826 -1.8923 -1.9174 -2.6077 -0.38 -0.81 -3.81 -3.81 0.81 1.31 -0.81 1.8923 2.5826 -4.62 2.6077 1.9174 -3.025 -3.025 3.3923 4.0826 -4.475 -4.475 4.1077 3.4174 0.81 -3.025 -3.025 5 5.62 5 -3.81 6 6 5 3 5 7 8 9 12 16 11 2 13 3 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 448 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000000000000000000000240000000000000000000000001A00000800000D14B08003020800000600880020D208000000002000000808010000081014120021000250000580000C300388E0040E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]tetrahydropyran-3-yl]hept-5-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxanyl]-5-heptenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>Z</I>)-7-[(2<I>R</I>,3<I>S</I>,4<I>S</I>)-4,6-dihydroxy-2-[(<I>E</I>,3<I>S</I>)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-7-[(2R,3S,4S)-4,6-bis(oxidanyl)-2-[(E,3S)-3-oxidanyloct-1-enyl]oxan-3-yl]hept-5-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]tetrahydropyran-3-yl]hept-5-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XNRNNGPBEPRNAR-JQBLCGNGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 370.23553880 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H34O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 370.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC(C=CC1C(C(CC(O1)O)O)CC=CCCCC(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)C/C=C\CCCC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 107 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 370.23553880 26 5 4 1 2 2 0 0 1 -1